Related papers: GPU acceleration of non-equilibrium Green's functi…
This paper presents a Graphics Processing Units (GPUs) acceleration method of an iterative scheme for gas-kinetic model equations. Unlike the previous GPU parallelization of explicit kinetic schemes, this work features a fast converging…
The extraordinary quantum properties of nonequilibrium systems governed by dissipative dynamics have become a focal point in contemporary scientific inquiry. The Nonequilibrium Green's Functions (NEGF) theory provides a versatile method for…
Quasiparticle self-consistent many-body perturbation theory (MBPT) methods that update both eigenvalues and eigenvectors can calculate the excited-state properties of molecular systems without depending on the choice of starting points.…
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…
In non-equilibrium Green's function calculations the use of the Generalized Kadanoff-Baym Ansatz (GKBA) allows for a simple approximate reconstruction of the two-time Green's function from its time-diagonal value. With this a drastic…
The geometric multigrid method (GMG) is one of the most efficient solving techniques for discrete algebraic systems arising from elliptic partial differential equations. GMG utilizes a hierarchy of grids or discretizations and reduces the…
This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics Processing Units (GPUs). The algorithm is especially…
Fortran's prominence in scientific computing requires strategies to ensure both that legacy codes are efficient on high-performance computing systems, and that the language remains attractive for the development of new high-performance…
This paper focuses on the parallel implementation of a direct $N$-body method~(particle-particle algorithm) and the application of multiple GPUs for galactic dynamics simulations. Application of a hybrid OpenMP-CUDA technology is considered…
Effective Hamiltonian calculations for large quantum systems can be both analytically intractable and numerically expensive using standard techniques. In this manuscript, we present numerical techniques inspired by Nonperturbative…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
We consider differential Lyapunov and Riccati equations, and generalized versions thereof. Such equations arise in many different areas and are especially important within the field of optimal control. In order to approximate their…
Real-time Green's function simulations of molecular junctions (open quantum systems) are typically performed by solving the Kadanoff-Baym equations (KBE). The KBE, however, impose a serious limitation on the maximum propagation time due to…
GPUs are the heart of the latest generations of supercomputers. We efficiently accelerate a compressible multiphase flow solver via OpenACC on NVIDIA and AMD Instinct GPUs. Optimization is accomplished by specifying the directive clauses…
Through the Non-Equilibrium Green's Function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simulation of realistically sized devices under the NEGF…
Graphics Processing Units (GPUs) are employed for a numerical determination of the analytic structure of two-point correlation functions of Quantum Field Theories. These functions are represented through integrals in d-dimensional Euclidean…
Adaptive finite elements combined with geometric multigrid solvers are one of the most efficient numerical methods for problems such as the instationary Navier-Stokes equations. Yet despite their efficiency, computations remain expensive…
The discontinuous Galerkin (DG) algorithm is a representative high order method in Computational Fluid Dynamics (CFD) area which possesses considerable mathematical advantages such as high resolution, low dissipation, and dispersion.…
NVIDIA has been the main provider of GPU hardware in HPC systems for over a decade. Most applications that benefit from GPUs have thus been developed and optimized for the NVIDIA software stack. Recent exascale HPC systems are, however,…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…